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CAS Number: 29106-49-8
SMILES : c1cc(c(cc1C2C(Cc3c(cc(c(c3O2)C4c5c(cc(cc5OC(C4O)c6ccc(c(c6)O)O)O)O)O)
O)O)O)O
CHEM :
MOL FOR: C30 H26 O12
MOL WT : 578.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 892.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.61E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-025 (Modified Grain method)
Subcooled liquid VP: 4.41E-024 mm Hg (25 deg C, Mod-Grain method)
: 5.88E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.86
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013745 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.142E-029 atm-m3/mole (3.184E-024 Pa-m3/mole)
VP: 8.61E-028 mm Hg (source: MPBPVP)
WS: 20.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.0892
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4257 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6067 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2314
Biowin6 (MITI Non-Linear Model): 0.0158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1865
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.88E-022 Pa (4.41E-024 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E+015
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 254.5918 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.686E+006 L/kg (MCI method)
Log Koc: 6.227 (MCI method)
Koc : 387.9 L/kg (Kow method)
Log Koc: 2.589 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.909 (BCF = 8.106 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.1484 days (HL = 7.106e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.301 (BCF = 2.002)
Log BAF Arnot-Gobas method (upper trophic) = 0.301 (BAF = 2.002)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 3.14E-029 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.482E+025 hours (1.868E+024 days)
Half-Life from Model Lake : 4.889E+026 hours (2.037E+025 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.99e-005 1.01 1000
Water 1.96 900 1000
Soil 42 1.8e+003 1000
Sediment 56 8.1e+003 0
Persistence Time: 3.9e+003 hr